7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C134H223N3O30 — CID 159239236

IUPAC7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1.CC(C)(C)OC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O)C(C)(C)[C@H]12.CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](O)[C@H]3C1(C)C
InChIInChI=1S/C46H77NO10.2C44H73NO10/c1-38(2,3)56-33(50)17-15-14-16-27(47-37(52)57-39(4,5)6)36(51)54-29-24-30-43(12)25-28(48)34(44(13)20-19-32(55-44)41(9,10)53)42(43,11)22-23-45(30)26-46(45)21-18-31(49)40(7,8)35(29)46;1-36(2,3)54-31(48)15-14-25(45-35(50)55-37(4,5)6)34(49)52-27-23-41(12)28-22-26(46)32-38(7,8)29(47)16-19-44(32)24-43(28,44)21-20-40(41,11)33(27)42(13)18-17-30(53-42)39(9,10)51;1-36(2,3)54-31(48)15-14-25(45-35(50)55-37(4,5)6)34(49)52-29-17-19-44-24-43(44)21-20-40(11)33(42(13)18-16-30(53-42)39(9,10)51)27(47)23-41(40,12)28(43)22-26(46)32(44)38(29,7)8/h27-32,34-35,48-49,53H,14-26H2,1-13H3,(H,47,52);2*25-30,32-33,46-47,51H,14-24H2,1-13H3,(H,45,50)/t27-,28-,29-,30?,31-,32-,34-,35-,42+,43-,44+,45?,46+;25?,26-,27-,28?,29-,30-,32-,33-,40+,41-,42+,43?,44+;25-,26-,27-,28?,29-,30-,32-,33-,40+,41-,42+,43?,44+/m000/s1
InChIKeyKTWCEOPGHXEXQJ-OFGPEAIQSA-N
MW2356.25 g/mol
LogP21.79
Rot. Bonds26

About 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 159239236) has the molecular formula C134H223N3O30 and a molecular weight of 2356.25 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID159239236
Molecular FormulaC134H223N3O30
Molecular Weight2356.25 g/mol
Exact Mass2354.60
IUPAC Name7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1.CC(C)(C)OC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O)C(C)(C)[C@H]12.CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](O)[C@H]3C1(C)C
InChIInChI=1S/C46H77NO10.2C44H73NO10/c1-38(2,3)56-33(50)17-15-14-16-27(47-37(52)57-39(4,5)6)36(51)54-29-24-30-43(12)25-28(48)34(44(13)20-19-32(55-44)41(9,10)53)42(43,11)22-23-45(30)26-46(45)21-18-31(49)40(7,8)35(29)46;1-36(2,3)54-31(48)15-14-25(45-35(50)55-37(4,5)6)34(49)52-27-23-41(12)28-22-26(46)32-38(7,8)29(47)16-19-44(32)24-43(28,44)21-20-40(41,11)33(27)42(13)18-17-30(53-42)39(9,10)51;1-36(2,3)54-31(48)15-14-25(45-35(50)55-37(4,5)6)34(49)52-29-17-19-44-24-43(44)21-20-40(11)33(42(13)18-16-30(53-42)39(9,10)51)27(47)23-41(40,12)28(43)22-26(46)32(44)38(29,7)8/h27-32,34-35,48-49,53H,14-26H2,1-13H3,(H,47,52);2*25-30,32-33,46-47,51H,14-24H2,1-13H3,(H,45,50)/t27-,28-,29-,30?,31-,32-,34-,35-,42+,43-,44+,45?,46+;25?,26-,27-,28?,29-,30-,32-,33-,40+,41-,42+,43?,44+;25-,26-,27-,28?,29-,30-,32-,33-,40+,41-,42+,43?,44+/m000/s1
InChIKeyKTWCEOPGHXEXQJ-OFGPEAIQSA-N
XLogP21.79
TPSA482.55 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002356.25
LogP ≤ 521.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 122436339
[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 160510420
1-O-[6,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 5-O-propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 91337208
[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 122436337
[(1S,3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90090085
[(3R,6S,8R,12S,14S,15R,16R)-6-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 70833600
tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol
CID 158433899
[(3R,6S,9S,12R,14S,15R,16R)-12-amino-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70833712
tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol
CID 161305815
[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-amino-3-methylbutanoate
CID 59576700
[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2R)-2-(chloroamino)-3-methylbutanoate
CID 89012830
[(3R,6S,8R,9S,12S,14S,15R,16R)-6-(2-amino-3-methylbutanoyl)oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2,3-dimethylbutanoate
CID 122663722

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 159239236) is 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)O[C@H]1C[C@@]2(C)C3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1.CC(C)(C)OC(=O)CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](O)C(C)(C)[C@H]12.CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC[C@]23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](O)[C@H]3C1(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is KTWCEOPGHXEXQJ-OFGPEAIQSA-N. The full InChI is InChI=1S/C46H77NO10.2C44H73NO10/c1-38(2,3)56-33(50)17-15-14-16-27(47-37(52)57-39(4,5)6)36(51)54-29-24-30-43(12)25-28(48)34(44(13)20-19-32(55-44)41(9,10)53)42(43,11)22-23-45(30)26-46(45)21-18-31(49)40(7,8)35(29)46;1-36(2,3)54-31(48)15-14-25(45-35(50)55-37(4,5)6)34(49)52-27-23-41(12)28-22-26(46)32-38(7,8)29(47)16-19-44(32)24-43(28,44)21-20-40(41,11)33(27)42(13)18-17-30(53-42)39(9,10)51;1-36(2,3)54-31(48)15-14-25(45-35(50)55-37(4,5)6)34(49)52-29-17-19-44-24-43(44)21-20-40(11)33(42(13)18-16-30(53-42)39(9,10)51)27(47)23-41(40,12)28(43)22-26(46)32(44)38(29,7)8/h27-32,34-35,48-49,53H,14-26H2,1-13H3,(H,47,52);2*25-30,32-33,46-47,51H,14-24H2,1-13H3,(H,45,50)/t27-,28-,29-,30?,31-,32-,34-,35-,42+,43-,44+,45?,46+;25?,26-,27-,28?,29-,30-,32-,33-,40+,41-,42+,43?,44+;25-,26-,27-,28?,29-,30-,32-,33-,40+,41-,42+,43?,44+/m000/s1.
What are the key properties of 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 2356.25 g/mol, XLogP of 21.79, 26 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-6,9-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate;5-O-tert-butyl 1-O-[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 159239236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).